论文标题
部分可观测时空混沌系统的无模型预测
N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical
论文作者
论文摘要
据报道，氢氧化阴离子和羟基自由基的量子模拟使用了近期量子装置的变异量子算法。沿分离曲线计算每个物种的能量，以获取有关正在研究的分子物种的稳定性的信息。结果表明，局限于价空间的模拟错误地预测羟基自由基比氢氧根阴离子更稳定。通过整合N-电子价值扰动理论的工作流程中的变异量子量子本层和量子集膨胀方法，证明了从非价轨道的动态电子相关性的包含，并证明可以正确地预测与羟基阴离子相比，与氢氧化物相比，该基于氢氧化物的范围更加稳定。最后，我们使用IBM量子设备上使用AUG-CC-PVQZ基础来计算羟基自由基的电子亲和力。
Quantum simulations of the hydroxide anion and hydroxyl radical are reported, employing variational quantum algorithms for near-term quantum devices. The energy of each species is calculated along the dissociation curve, to obtain information about the stability of the molecular species being investigated. It is shown that simulations restricted to valence spaces incorrectly predict the hydroxyl radical to be more stable than the hydroxide anion. Inclusion of dynamical electron correlation from non-valence orbitals is demonstrated, through the integration of the variational quantum eigensolver and quantum subspace expansion methods in the workflow of N-electron valence perturbation theory, and shown to correctly predict the hydroxide anion to be more stable than the hydroxyl radical, provided that basis sets with diffuse orbitals are also employed. Finally, we calculate the electron affinity of the hydroxyl radical using an aug-cc-pVQZ basis on IBM's quantum devices.
